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ENAMINE-ZINC06646866

 MMsINC code: MMs01689306
Type: Neutral
Formula: C21H26N4OS
SMILES:   s1c2ncnc(NCC(N3CCCC3)c3ccccc3OC)c2c(C)c1C
InChI:   InChI=1/C21H26N4OS/c1-14-15(2)27-21-19(14)20(23-13-24-21)22-12-17(25-10-6-7-11-25)16-8-4-5-9-18(16)26-3/h4-5,8-9,13,17H,6-7,10-12H2,1-3H3,(H,22,23,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.532 g/mol  logS: -5.4028  SlogP: 4.66124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.398146  Sterimol/B1: 3.80832  Sterimol/B2: 5.86168  Sterimol/B3: 5.95427
  Sterimol/B4: 7.48709  Sterimol/L: 14.0093 
 
 Surface and Volume Properties
  Accessible surface: 623.599  Positive charged surface: 447.131  Negative charged surface: 171.283  Volume: 375.625
  Hydrophobic surface: 546.268  Hydrophilic surface: 77.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01689307
ENAMINE-ZINC06646866